4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C22H27ClN6O3 — CID 10389461

IUPAC4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESO=C1c2nc(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c2CN1CCN1CCOCC1
InChIInChI=1S/C22H27ClN6O3/c23-16-1-3-17(4-2-16)24-20-18-15-29(6-5-27-7-11-31-12-8-27)21(30)19(18)25-22(26-20)28-9-13-32-14-10-28/h1-4H,5-15H2,(H,24,25,26)
InChIKeyVWEUOYMINPUFMD-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.00
Rot. Bonds6

About 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one

4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 10389461) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID10389461
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESO=C1c2nc(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c2CN1CCN1CCOCC1
InChIInChI=1S/C22H27ClN6O3/c23-16-1-3-17(4-2-16)24-20-18-15-29(6-5-27-7-11-31-12-8-27)21(30)19(18)25-22(26-20)28-9-13-32-14-10-28/h1-4H,5-15H2,(H,24,25,26)
InChIKeyVWEUOYMINPUFMD-UHFFFAOYSA-N
XLogP2.00
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26g
CID 5329235
[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 71717723
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)propylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25120809
2-(4-acetylpiperazin-1-yl)-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25122581
4-(benzhydrylamino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431799
[6-(3,4-Dichloroanilino)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 76167595
2-[2-(2-chlorophenyl)ethyl-methylamino]-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 150732938
ZM 253270
CID 9847605
2-(4-acetylpiperazin-1-yl)-4-[(4-chlorophenyl)methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117985
5-[4-(3-Chloro-4-fluoro-phenylamino)-6-oxo-6,7-dihydro-pyrrolo [2,3-D]pyrimidin-5-ylidenemethyl]-1H-pyrrole-2-carboxylic acid (2-morpholin-4-YL-ethyl)-amide
CID 49823336
2-(4-acetylpiperazin-1-yl)-4-[2-(4-chlorophenyl)ethylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431779
2-[2-(4-chlorophenyl)ethyl-methylamino]-N-(cyclopropylmethyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 149799850

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 10389461) is 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is O=C1c2nc(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c2CN1CCN1CCOCC1.
What is the InChIKey of 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is VWEUOYMINPUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c23-16-1-3-17(4-2-16)24-20-18-15-29(6-5-27-7-11-31-12-8-27)21(30)19(18)25-22(26-20)28-9-13-32-14-10-28/h1-4H,5-15H2,(H,24,25,26).
What are the key properties of 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 458.95 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-morpholin-4-yl-6-(2-morpholin-4-ylethyl)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 10389461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).